Mrv1909 03272018182D          

 41 45  0  0  0  0            999 V2000
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   -0.4124   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -0.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4124   -1.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.3766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0163   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.7891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3019    0.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.4481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8009    0.7032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5558   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1269    0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    1.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.7891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1268    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -2.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -0.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9535   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.5884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6680   -2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3825   -0.7633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3825    0.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    0.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
 27 10  1  0  0  0  0
 10 19  1  0  0  0  0
 19  7  1  0  0  0  0
  7 16  1  0  0  0  0
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 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
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 17 21  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  1  1  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  1  0  0  0
 18 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 40  1  1  0  0  0
 30 32  1  0  0  0  0
 33 36  1  1  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 33  1  0  0  0  0
 31 35  1  0  0  0  0
 35 38  1  6  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02904

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(CC[C@]12C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h9,13-16,18-22,24,28-29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t13?,14-,15-,16-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1

> <INCHI_KEY>
KKWZJKWIEVCLCZ-XSQIOGKKSA-N

> <FORMULA>
C27H40O11

> <MOLECULAR_WEIGHT>
540.606

> <EXACT_MASS>
540.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997412456759384

> <JCHEM_AVERAGE_POLARIZABILITY>
56.731958226231555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5867331610000008

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.069528534518115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.432307612080982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468503523408932

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
130.57809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02904

> <NAME>
Tetrahydrocortisol Glucuronide 2

$$$$